108
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C8 | sing | 1.48Å | 1.45Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.45Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.35Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | N | sing | 1.47Å | 1.30Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | N1 | sing | 1.38Å | 1.33Å | |
| C8 | N2 | doub | 1.30Å | 1.33Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| N | CA | sing | 1.47Å | 1.46Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.12Å | |
| CB | HB1 | sing | 1.09Å | 1.11Å | |
| CB | HB2 | sing | 1.09Å | 1.11Å | |
| CB | HB3 | sing | 1.09Å | 1.12Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | OXT | sing | 1.34Å | 1.29Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.9° | 119.9° |
| C2 | C1 | C8 | 120.9° | 120.1° |
| C1 | C2 | C3 | 121.2° | 120.0° |
| C1 | C2 | H2 | 119.1° | 120.1° |
| C6 | C1 | C8 | 120.1° | 120.1° |
| C1 | C6 | C5 | 120.4° | 119.9° |
| C1 | C6 | H6 | 120.1° | 120.1° |
| C1 | C8 | N1 | 120.0° | 120.0° |
| C1 | C8 | N2 | 120.3° | 120.0° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | C4 | 118.9° | 120.0° |
| C2 | C3 | C7 | 119.1° | 120.0° |
| C4 | C3 | C7 | 121.9° | 119.9° |
| C3 | C4 | C5 | 119.4° | 120.1° |
| C3 | C4 | O1 | 124.7° | 119.9° |
| C3 | C7 | N | 125.0° | 109.5° |
| C3 | C7 | H71 | 106.7° | 109.4° |
| C3 | C7 | H72 | 106.7° | 109.5° |
| C5 | C4 | O1 | 115.8° | 119.9° |
| C4 | C5 | C6 | 121.1° | 120.1° |
| C4 | C5 | H5 | 119.9° | 119.9° |
| C4 | O1 | HO1 | 124.7° | 106.8° |
| C6 | C5 | H5 | 119.0° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.1° |
| N | C7 | H71 | 106.7° | 109.5° |
| N | C7 | H72 | 106.7° | 109.5° |
| C7 | N | CA | 117.3° | 106.7° |
| C7 | N | H | 109.4° | 106.7° |
| H71 | C7 | H72 | 102.9° | 109.4° |
| N1 | C8 | N2 | 119.7° | 120.0° |
| C8 | N1 | HN11 | 120.0° | 120.0° |
| C8 | N1 | HN12 | 108.5° | 120.1° |
| C8 | N2 | HN2 | 119.9° | 120.0° |
| HN11 | N1 | HN12 | 108.5° | 120.0° |
| CA | N | H | 109.4° | 106.8° |
| N | CA | CB | 110.1° | 109.5° |
| N | CA | C | 111.1° | 109.5° |
| N | CA | HA | 108.1° | 109.5° |
| CB | CA | C | 110.0° | 109.5° |
| CB | CA | HA | 109.3° | 109.5° |
| CA | CB | HB1 | 110.0° | 109.5° |
| CA | CB | HB2 | 112.0° | 109.5° |
| CA | CB | HB3 | 111.9° | 109.5° |
| C | CA | HA | 108.1° | 109.4° |
| CA | C | O | 118.5° | 120.0° |
| CA | C | OXT | 116.7° | 120.1° |
| HB1 | CB | HB2 | 112.0° | 109.4° |
| HB1 | CB | HB3 | 112.0° | 109.4° |
| HB2 | CB | HB3 | 98.5° | 109.5° |
| O | C | OXT | 124.9° | 120.0° |
| C | OXT | HXT | 116.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C8 | 176.2° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.3° |
| C1 | C2 | C3 | C7 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 179.9° |
| C2 | C1 | C8 | N1 | 168.5° | 180.0° |
| C2 | C1 | C8 | N2 | 11.7° | 0.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.8° | 179.9° |
| C1 | C6 | C5 | C4 | 0.0° | 0.2° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | C8 | N1 | 15.4° | 0.0° |
| C6 | C1 | C8 | N2 | 164.4° | 179.9° |
| C8 | C1 | C2 | C3 | 176.0° | 179.9° |
| C8 | C1 | C2 | H2 | 4.0° | 0.0° |
| C8 | C1 | C6 | C5 | 176.1° | 180.0° |
| C8 | C1 | C6 | H6 | 3.9° | 0.0° |
| C1 | C8 | N1 | N2 | 179.7° | 180.0° |
| C1 | C8 | N1 | HN11 | 179.9° | 180.0° |
| C1 | C8 | N1 | HN12 | 54.7° | 0.0° |
| C1 | C8 | N2 | HN2 | 76.3° | 180.0° |
| C2 | C3 | C4 | C7 | 179.9° | 179.6° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C2 | C3 | C4 | O1 | 179.8° | 179.9° |
| C2 | C3 | C7 | N | 179.8° | 120.0° |
| C2 | C3 | C7 | H71 | 54.6° | 0.0° |
| C2 | C3 | C7 | H72 | 54.9° | 119.9° |
| H2 | C2 | C3 | C4 | 179.9° | 179.8° |
| H2 | C2 | C3 | C7 | 0.0° | 0.1° |
| C3 | C4 | C5 | O1 | 179.7° | 179.5° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
| C3 | C4 | C5 | H5 | 179.9° | 179.7° |
| C4 | C3 | C7 | N | 0.1° | 60.3° |
| C4 | C3 | C7 | H71 | 125.4° | 179.7° |
| C4 | C3 | C7 | H72 | 125.2° | 59.8° |
| C3 | C4 | O1 | HO1 | 180.0° | 90.6° |
| C7 | C3 | C4 | C5 | 179.9° | 179.8° |
| C7 | C3 | C4 | O1 | 0.1° | 0.3° |
| C3 | C7 | N | H71 | 125.2° | 120.0° |
| C3 | C7 | N | H72 | 125.3° | 120.1° |
| C3 | C7 | H71 | H72 | 112.1° | 120.0° |
| C3 | C7 | N | CA | 179.9° | 179.9° |
| C3 | C7 | N | H | 54.8° | 66.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 179.8° |
| C5 | C4 | O1 | HO1 | 0.3° | 89.9° |
| O1 | C4 | C5 | C6 | 179.8° | 180.0° |
| O1 | C4 | C5 | H5 | 0.2° | 0.1° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| N | C7 | H71 | H72 | 112.2° | 120.0° |
| C7 | N | CA | H | 125.3° | 113.8° |
| C7 | N | CA | CB | 79.4° | 90.0° |
| C7 | N | CA | C | 158.5° | 150.0° |
| C7 | N | CA | HA | 39.9° | 30.0° |
| H71 | C7 | N | CA | 54.8° | 60.0° |
| H71 | C7 | N | H | 70.4° | 173.8° |
| H72 | C7 | N | CA | 54.6° | 60.0° |
| H72 | C7 | N | H | 179.9° | 53.9° |
| C8 | N1 | HN11 | HN12 | 125.4° | 180.0° |
| N1 | C8 | N2 | HN2 | 104.0° | 0.1° |
| N2 | C8 | N1 | HN11 | 0.3° | 0.1° |
| N2 | C8 | N1 | HN12 | 125.0° | 179.9° |
| N | CA | CB | C | 122.8° | 120.0° |
| N | CA | CB | HA | 118.6° | 120.0° |
| N | CA | C | HA | 118.5° | 120.0° |
| N | CA | CB | HB1 | 180.0° | 60.0° |
| N | CA | CB | HB2 | 54.8° | 180.0° |
| N | CA | CB | HB3 | 54.7° | 60.0° |
| N | CA | C | O | 173.3° | 0.1° |
| N | CA | C | OXT | 6.8° | 180.0° |
| H | N | CA | CB | 155.4° | 156.2° |
| H | N | CA | C | 33.2° | 36.2° |
| H | N | CA | HA | 85.3° | 83.8° |
| CB | CA | C | HA | 119.3° | 120.0° |
| CA | CB | HB1 | HB2 | 125.2° | 120.0° |
| CA | CB | HB1 | HB3 | 125.2° | 120.0° |
| CA | CB | HB2 | HB3 | 117.9° | 120.0° |
| CB | CA | C | O | 64.6° | 120.0° |
| CB | CA | C | OXT | 115.4° | 59.9° |
| C | CA | CB | HB1 | 57.2° | 60.0° |
| C | CA | CB | HB2 | 177.6° | 59.9° |
| C | CA | CB | HB3 | 68.1° | 180.0° |
| CA | C | O | OXT | 180.0° | 179.9° |
| CA | C | OXT | HXT | 179.9° | 180.0° |
| HA | CA | CB | HB1 | 61.4° | 180.0° |
| HA | CA | CB | HB2 | 63.8° | 60.0° |
| HA | CA | CB | HB3 | 173.3° | 60.0° |
| HA | CA | C | O | 54.7° | 120.0° |
| HA | CA | C | OXT | 125.3° | 60.0° |
| HB1 | CB | HB2 | HB3 | 118.0° | 120.0° |
| O | C | OXT | HXT | 0.1° | 0.1° |
